heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol

• ChemBase ID: 149077
• Molecular Formular: C42H36O6
• Molecular Mass: 636.73164
• Monoisotopic Mass: 636.25118887
• SMILES: c1cc2c(c(c1)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2)O
• Canonical SMILES: Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(Cc4c(c(C2)ccc4)O)ccc3)O)ccc1)O
• InChI: InChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2
• InChIKey: JLSWUKWFQCVKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacyclo[31.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol
• IUPAC Traditional name: heptacyclo[31.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9.1^2^1,^2^5.1^2^7,^3^1]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol
• Synonyms: Calix[6]arene; 杯[6]芳烃; 冠6烯

Database IDs

• CAS Number: 96107-95-8
• MDL Number: MFCD00143083
• Beilstein Number: 4345238
• PubChem SID: 24852738; 162243245; 24867173
• PubChem CID: 2724885

CALCULATED PROPERTIES

• Acid pKa: 7.520147
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 10.725254
• LogD (pH = 7.4): 10.424201
• Log P: 10.729372
• Molar Refractivity: 190.3086 cm^3
• Polarizability: 71.79574 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C; 395 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C42H36O6

DETAILS

Sigma Aldrich - 434108

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 21264

Other Notes
Starting material for preparing functionalized calixarenes1